Support for the UKCP consortium

支持 UKCP 联盟

基本信息

批准号：
EP/K013564/1
负责人：
Matthew Probert
金额：
$ 50.44万
依托单位：
University of York
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2013
资助国家：
英国
起止时间：
2013 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FK013564%2F1
关键词：
Support UKCP consortium

项目摘要

Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.The preferred mechanism for providing computational resources on HECToR is via HPC Consortia, and UKCP is onesuch, containing 19 different nodes. Each node is a different University Department and is represented by one key academic - see the "Linked Proposals" or the Track Record for a complete list of current members of UKCP. This proposal seeks computational support for a large body of research (see "Other Support") with a substantial allocation of HECToR resources and also the support of a named PDRA. The PDRA will assist with training and supporting different members of the consortium in using the principle codes used within the consortium (e.g. CASTEP), and also develop some of the new code features required to complete some of these projects.The research described in this proposal will make significant impacts on many areas of future technology, such as the development of improved materials for battery electrodes, solar cells and hydrogen-storage materials, each of which will help the move towards zero-pollution cars in the future. Some very applied parts of the proposal will study superalloys for use in engine turbine blades, or the properties of glasses used for storing nuclear waste materials. Other parts of the proposal will study the structure of materials with high accuracy, including subtle effects like dispersion forces and quantum nuclear effects, which may lead to better materials in the future. Other projects focus on a better understanding of existing materials, such as the interaction of proteins and DNA, or the operation of ligand-gated ion channels in cells.As part of this proposal, the researchers will have to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science which has the potential for significant impact both in the short and long-term.

现代生活中的许多技术进步取决于新材料的发展或更好地控制和理解现有材料。因此，了解材料的详细特性从未如此重要。近年来，高质量计算机仿真技术的发展在这项努力中发挥了重要作用。英国一直处于这一新浪潮的最前沿，在开发计算机代码和算法中，UKCP联盟在开发计算机代码和算法中发挥了重要作用，并利用这些新的进步来增强我们对许多工业相关的材料和流程的理解。通过HPC Consortia Consortia和UKCP提供了HECTOR ON COMPURATICY ON COMPURITACTION ON COMPARITICY机制，含有HPC Consortia和UKCP，含有199个不同的NODES。每个节点都是不同的大学系，并由一个关键学者代表 - 请参阅“链接的建议”或UKCP当前成员的完整列表的记录。该提案寻求对大量研究（请参阅“其他支持”）的计算支持，并大量分配了Hector资源，并得到了指定的PDRA的支持。 The PDRA will assist with training and supporting different members of the consortium in using the principle codes used within the consortium (e.g. CASTEP), and also develop some of the new code features required to complete some of these projects.The research described in this proposal will make significant impacts on many areas of future technology, such as the development of improved materials for battery electrodes, solar cells and hydrogen-storage materials, each of which will help the move towards zero-pollution cars in the future.该提案的一些非常应用的部分将研究用于发动机涡轮刀片的超合金，或用于存储核废料的玻璃的性质。该提案的其他部分将研究具有高精度的材料的结构，包括诸如分散力和量子核效应等微妙的效果，这将来可能会导致更好的材料。其他项目集中于对现有材料的更好理解，例如蛋白质和DNA的相互作用，或者在细胞中配体门控离子通道的运行。作为该提案的一部分，研究人员将必须开发新的算法和理论改进，从而提高我们的模拟能力，通过增加计算的准确性和可靠性，或者通过启用更大的系统来实现更大的系统。这些将使下一代模拟能够进一步扩大我们的计算范围。提出的研究不容易适合任何传统类别的“物理”或“化学”等。相反，UKCP是一个使用共同的理论基础的多学科财团来促进许多不同的材料科学领域的多学科财团，从而在短期和长期长期内都具有重大影响。